methyl (2S)-2-[2-[(3R)-1-carbamimidoylpiperidin-3-yl]ethanoylamino]-3-[4-(2-phenylethynyl)phenyl]propanoate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: methyl (2S)-2-[2-[(3R)-1-carbamimidoylpiperidin-3-yl]ethanoylamino]-3-[4-(2-phenylethynyl)phenyl]propanoate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: methyl (2S)-2-[[2-[(3R)-1-carbamimidoyl-3-piperidyl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate; 2,2,2-trifluoroacetic acid CAS Name: (2S)-2-[[2-[(3R)-1-carbamimidoyl-3-piperidinyl]-1-oxoethyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid methyl ester; 2,2,2-trifluoroacetic acid IUPAC Name: methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate; 2,2,2-trifluoroacetic acid Traditional Name: (2S)-2-[[2-[(3R)-1-amidino-3-piperidyl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propionic acid methyl ester; 2,2,2-trifluoroacetic acid Formula: C28H31F3N4O5 MolecularWeight: 560.56475

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)CC3CCCN(C3)C(=N)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C(=N)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C26H30N4O3.C2HF3O2/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31);(H,6,7)/t22-,23+;/m1./s1